N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 705334
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3cc([nH]c3cc2)C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C23H30N4O3/c1-16-12-19-13-17(5-7-20(19)25-16)14-24-23(30)18-6-8-22(29)27(15-18)11-3-10-26-9-2-4-21(26)28/h5,7,12-13,18,25H,2-4,6,8-11,14-15H2,1H3,(H,24,30)
• InChIKey: LFBGQLIHMZSPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.466243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43931866
• LogD (pH = 7.4): 0.43931884
• Log P: 0.43931887
• Molar Refractivity: 115.4602 cm^3
• Polarizability: 45.235905 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -3.28
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7